3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide

C8H13ClN4O2S — CID 79073465

IUPAC3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide
SMILESCc1cnc(Cl)nc1NCCCS(N)(=O)=O
InChIInChI=1S/C8H13ClN4O2S/c1-6-5-12-8(9)13-7(6)11-3-2-4-16(10,14)15/h5H,2-4H2,1H3,(H2,10,14,15)(H,11,12,13)
InChIKeyZZOKNQMIFXCWJV-UHFFFAOYSA-N
MW264.74 g/mol
LogP0.53
Rot. Bonds5

About 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide

3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide (PubChem CID 79073465) has the molecular formula C8H13ClN4O2S and a molecular weight of 264.74 g/mol. Its IUPAC name is 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide
PubChem CID79073465
Molecular FormulaC8H13ClN4O2S
Molecular Weight264.74 g/mol
Exact Mass264.04
IUPAC Name3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide
SMILESCc1cnc(Cl)nc1NCCCS(N)(=O)=O
InChIInChI=1S/C8H13ClN4O2S/c1-6-5-12-8(9)13-7(6)11-3-2-4-16(10,14)15/h5H,2-4H2,1H3,(H2,10,14,15)(H,11,12,13)
InChIKeyZZOKNQMIFXCWJV-UHFFFAOYSA-N
XLogP0.53
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide?
The IUPAC name of 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide (CID 79073465) is 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide?
The canonical SMILES for 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide is Cc1cnc(Cl)nc1NCCCS(N)(=O)=O.
What is the InChIKey of 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide?
The InChIKey is ZZOKNQMIFXCWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O2S/c1-6-5-12-8(9)13-7(6)11-3-2-4-16(10,14)15/h5H,2-4H2,1H3,(H2,10,14,15)(H,11,12,13).
What are the key properties of 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide?
3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide has a molecular weight of 264.74 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide is sourced from PubChem (CID 79073465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).